GENERAL INFO

Title: 000272796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.63741860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8981 4.9054 0.1489 5.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1033 -124.5752 -111.8516 -0.0269 2.3234 9.7976

JOB |

Energies

Energy Value Units
SCF Done: -1012.63738203 Eh
Zero-point correction 0.317163 Eh
Thermal correction to Energy 0.338654 Eh
Thermal correction to Enthalpy 0.339598 Eh
Thermal correction to Gibbs Free Energy 0.263599 Eh
Sum of electronic and zero-point Energies -1012.320219 Eh
Sum of electronic and thermal Energies -1012.298728 Eh
Sum of electronic and thermal Enthalpies -1012.297784 Eh
Sum of electronic and thermal Free Energies -1012.373783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3874 4.8096 2.1004 5.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5068 -117.7056 -119.5845 -3.8706 4.1572 -10.1317

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